GENERAL INFO

Title: 000003055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -945.105733826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1524 -1.3198 -1.4803 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9878 -129.6575 -136.0961 -3.6025 0.6949 1.4112

JOB |

Energies

Energy Value Units
SCF Done: -945.105773167 Eh
Zero-point correction 0.429209 Eh
Thermal correction to Energy 0.450901 Eh
Thermal correction to Enthalpy 0.451845 Eh
Thermal correction to Gibbs Free Energy 0.376407 Eh
Sum of electronic and zero-point Energies -944.676564 Eh
Sum of electronic and thermal Energies -944.654873 Eh
Sum of electronic and thermal Enthalpies -944.653928 Eh
Sum of electronic and thermal Free Energies -944.729366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2146 -1.4058 -1.3905 1.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8062 -129.7934 -136.1972 -3.8891 0.7242 0.8645

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